2-bromo-4-pentylbenzoic acid

C12H15BrO2 — CID 15327817

IUPAC2-bromo-4-pentylbenzoic acid
SMILESCCCCCc1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C12H15BrO2/c1-2-3-4-5-9-6-7-10(12(14)15)11(13)8-9/h6-8H,2-5H2,1H3,(H,14,15)
InChIKeyKJKPXWJDBJDMJC-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.88
Rot. Bonds5

About 2-bromo-4-pentylbenzoic acid

2-bromo-4-pentylbenzoic acid (PubChem CID 15327817) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is 2-bromo-4-pentylbenzoic acid.

Molecular Properties

Compound Name2-bromo-4-pentylbenzoic acid
PubChem CID15327817
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name2-bromo-4-pentylbenzoic acid
SMILESCCCCCc1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C12H15BrO2/c1-2-3-4-5-9-6-7-10(12(14)15)11(13)8-9/h6-8H,2-5H2,1H3,(H,14,15)
InChIKeyKJKPXWJDBJDMJC-UHFFFAOYSA-N
XLogP3.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-hexadecyl-2-methylbenzoic acid
CID 57019926
2-fluoro-4-nonylbenzoic acid
CID 57292315
sodium 2-carboxy-5-octylphenolate
CID 101311118
sodium 2-carboxy-5-tetradecylphenolate
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sodium 2-carboxy-5-hexylphenolate
CID 101311048
4-butyl-2-hydroxybenzoic acid
CID 14895249
2-cyano-4-hexylbenzoic acid
CID 19979097
1,2-dibromo-4-hexylbenzene
CID 54422362
calcium bis(2-carboxy-4-hexadecylphenolate)
CID 54702490
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
2,3-bis[(4-hexylphenyl)methyl]terephthalic acid
CID 141067954
2-bromo-4-pentylsulfanylbenzoic acid
CID 107757912

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-pentylbenzoic acid?
The IUPAC name of 2-bromo-4-pentylbenzoic acid (CID 15327817) is 2-bromo-4-pentylbenzoic acid.
What is the SMILES notation for 2-bromo-4-pentylbenzoic acid?
The canonical SMILES for 2-bromo-4-pentylbenzoic acid is CCCCCc1ccc(C(=O)O)c(Br)c1.
What is the InChIKey of 2-bromo-4-pentylbenzoic acid?
The InChIKey is KJKPXWJDBJDMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-2-3-4-5-9-6-7-10(12(14)15)11(13)8-9/h6-8H,2-5H2,1H3,(H,14,15).
What are the key properties of 2-bromo-4-pentylbenzoic acid?
2-bromo-4-pentylbenzoic acid has a molecular weight of 271.15 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-pentylbenzoic acid is sourced from PubChem (CID 15327817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).